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The Fermi-Löwdin Orbital Self-Interaction Correction

The FLOSIC Center is one of several Computational Chemical Sciences Centers funded by the U.S. Department of Energy in September 2017. Central Michigan University (CMU) is the lead institution in FLO-SIC, joined by research teams from Temple University, the University of Texas-El Paso, the University of Florida, and the University of Pittsburgh. The Center’s research is aimed at developing improved first-principles methods for computationally modeling molecules and materials at the atomic level. The ultimate goal of the Center is to produce open source software that allows efficient and predictive modeling of materials without unphysical effects of electron self-interaction, the major flaw present in existing methods.

  • PUBLICATION:   Accuracy of Density Functional Theory Methods for the Calculation of Magnetic Exchange Couplings in Binuclear Iron(III) Complexes. Rajendra Joshi, Jordan Phillips, Kylie Mitchell, George Christou, Koblar A. Jackson, and Juan E. Peralta. Polyhedron, to appear.
  • PUBLICATION:  The effect of self-interaction error on electrostatic dipoles calculated using density functional theory.  Alexander I. Johnson, Kushantha P. K. Withanage, Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, Juan E. Peralta, and Koblar A. Jackson, Journal of Chemical Physics, to appear.
  • FLO-SIC IN THE NEWS Two media stories about research done at the University of Pittsburgh recently appeared online.  See one story here and the other here.
  • WORKSHOP on Self-Interaction  FLO-SIC Center lead PI Koblar Jackson co-organized an international workshop entitled "Quo Vadis Self-interaction correction" with Prof. Jens Kortus of the TU-Bergakademie Freiberg.  The workshop was held in Freiberg, Germany and featured speakers from Europe, the U.K., Israel, and the United States.  Three FLO-SIC Center PI's, John Perdew, Juan Peralta, and Rajendra Zope, gave invited talks.  See the workshop website here.
  • PUBLICATION:  Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional. Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, and Rajendra R. Zope,  J. Chem. Phys. 151, 154105 (2019).  DOI: 10.1063/1.5120532.  Link to the article.
  • 2019 ALL HANDS MEETING was held at the University of Texas at El Paso, Aug. 7th and 8th.  The meeting featured 26 scientific presentations and a workshop on using the FLOSIC code.
  • PUBLICATION:  Designing Open Metal Sites in Metal-Organic Frameworks for Paraffin/Olefin Separations, M. H. Mohamed, Y. Yang, L. Li, S. Zhang, J. P. Ruffley, A. G. Jarvi, S. Saxena, G. Veser, J. K. Johnson, and N. L. Rosi, J. Am. Chem. Soc. 141, 13003-13007 (2019) DOI:10.1021/jacs/9b06582.  link to the article
  • PUBLICATION: Fundamental Insights into the Reactivity and Utilization of Open-Metal Sites in Cu-MFU-4l, Lin Li, Sen Zhang, Jonathan Ruffley, Mona Mohamed, Yahui Yang, Götz Veser, Nathaniel Rosi, and J. Karl Johnson, Organometallics, DOI: 10.1021/acs.organomet.9b00351.  Cover story!  link to the article
  • PUBLICATION:  Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction (FLO-SIC), K. P. K. Withanage, S. Akter, C. Shahi, R. P. Joshi, C. Diaz, Y. Yamamoto, R. Zope, T. Baruah, J. P. Perdew, J. E. Peralta, and K. A. Jackson, Phys. Rev. A 100, 012505 (2019)  link to the article
  • PUBLICATION:  Perdew-Zunger self-interaction correction:  How wrong for uniform densities and large-Z atoms?  Biswajit Santra and John. P. Perdew, to appear in J. Chem. Phys. 150, 174106 (2019).  link to the article
  • Invited talk: Juan Peralta gave an invited talk at the 2019 APS March Meeting in Boston: Improving the prediction of magnetic interactions from DFT methods: Non-collinear magnetism and self-interaction.
  • PUBLICATION:  Stretched or noded orbital densities and self-interaction correction in density functional theory. Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A. Jackson, Juan E. Peralta, Kai Trepte, Susi Lehtola, Niraj K. Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, and John P. Perdew, J. Chem. Phys. 150, 174102 (2019).  link to the article
  • PUBLICATION:  Analytic Atomic Gradients in the Fermi- Löwdin obital self-interaction correction. K. Trepte, S. Schwalbe, T. Hahn, J. Kortus, D-y. Kao, Y. Yamamoto, T. Baruah, R. R. Zope, K. P. K. Withanage, J. E. Peralta, and K. A. Jackson, J. Comp. Chem. 40, 820-825 (2019) link to the article